NPASS drugs

Drug Information

Drug ID:	NPD2879
Drug Name:	Ondansetron Hydrochloride
Molecular Formula:	C18H19N3O.ClH
Canonical SMILES:	O=C1C(CCc2c1c1ccccc1n2C)Cn1ccnc1C.Cl
Standard InCHI:	InChI=1S/C18H19N3O.ClH/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H
Standard InCHIKey:	MKBLHFILKIKSQM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2879

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	544
0.1-0.2	3867
0.2-0.3	13698
0.3-0.4	8993
0.4-0.5	1413
0.5-0.6	1493
0.6-0.7	793
0.7-0.8	87
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8458	NPC267811
Intermediate Similarity	0.8333	NPC116555
Intermediate Similarity	0.7958	NPC476341
Intermediate Similarity	0.7944	NPC267078
Intermediate Similarity	0.7944	NPC935
Intermediate Similarity	0.7907	NPC474357
Intermediate Similarity	0.7857	NPC326422
Intermediate Similarity	0.7814	NPC470323
Intermediate Similarity	0.7801	NPC191415
Intermediate Similarity	0.7772	NPC317701
Intermediate Similarity	0.7755	NPC476460
Intermediate Similarity	0.7737	NPC284775
Intermediate Similarity	0.7725	NPC317054
Intermediate Similarity	0.7677	NPC304203
Intermediate Similarity	0.7647	NPC56233
Intermediate Similarity	0.7632	NPC469529
Intermediate Similarity	0.7487	NPC102755
Intermediate Similarity	0.7476	NPC473218
Intermediate Similarity	0.7476	NPC470702
Intermediate Similarity	0.746	NPC114637
Intermediate Similarity	0.7447	NPC478182
Intermediate Similarity	0.7441	NPC470703
Intermediate Similarity	0.7426	NPC128244
Intermediate Similarity	0.7402	NPC237414
Intermediate Similarity	0.7402	NPC81535
Intermediate Similarity	0.7394	NPC242116
Intermediate Similarity	0.7385	NPC73994
Intermediate Similarity	0.7385	NPC16659
Intermediate Similarity	0.7371	NPC83774
Intermediate Similarity	0.736	NPC477003
Intermediate Similarity	0.7358	NPC282247
Intermediate Similarity	0.7354	NPC265100
Intermediate Similarity	0.7353	NPC474916
Intermediate Similarity	0.735	NPC324091
Intermediate Similarity	0.7333	NPC265710
Intermediate Similarity	0.7323	NPC99939
Intermediate Similarity	0.7323	NPC308931
Intermediate Similarity	0.7296	NPC61011
Intermediate Similarity	0.7287	NPC293487
Intermediate Similarity	0.7286	NPC17273
Intermediate Similarity	0.7286	NPC141612
Intermediate Similarity	0.7286	NPC135601
Intermediate Similarity	0.7282	NPC157583
Intermediate Similarity	0.7273	NPC21429
Intermediate Similarity	0.7265	NPC63109
Intermediate Similarity	0.7263	NPC478184
Intermediate Similarity	0.724	NPC70949
Intermediate Similarity	0.7231	NPC151635
Intermediate Similarity	0.722	NPC227582
Intermediate Similarity	0.7194	NPC473380
Intermediate Similarity	0.7194	NPC240088
Intermediate Similarity	0.7188	NPC478183
Intermediate Similarity	0.7186	NPC46895
Intermediate Similarity	0.7166	NPC200743
Intermediate Similarity	0.715	NPC6865
Intermediate Similarity	0.715	NPC153980
Intermediate Similarity	0.715	NPC74413
Intermediate Similarity	0.7136	NPC167710
Intermediate Similarity	0.7135	NPC42372
Intermediate Similarity	0.7135	NPC470111
Intermediate Similarity	0.713	NPC116622
Intermediate Similarity	0.7121	NPC88110
Intermediate Similarity	0.712	NPC478185
Intermediate Similarity	0.712	NPC470203
Intermediate Similarity	0.7115	NPC252338
Intermediate Similarity	0.7115	NPC121327
Intermediate Similarity	0.7113	NPC91895
Intermediate Similarity	0.7107	NPC237188
Intermediate Similarity	0.7103	NPC72956
Intermediate Similarity	0.7092	NPC293216
Intermediate Similarity	0.7089	NPC74619
Intermediate Similarity	0.7087	NPC79356
Intermediate Similarity	0.7087	NPC472116
Intermediate Similarity	0.7087	NPC102592
Intermediate Similarity	0.7083	NPC271797
Intermediate Similarity	0.7083	NPC21174
Intermediate Similarity	0.7068	NPC470204
Intermediate Similarity	0.7065	NPC133003
Intermediate Similarity	0.7059	NPC229893
Intermediate Similarity	0.7054	NPC69843
Intermediate Similarity	0.7048	NPC143977
Intermediate Similarity	0.7048	NPC57398
Intermediate Similarity	0.7048	NPC260900
Intermediate Similarity	0.7047	NPC115232
Intermediate Similarity	0.7044	NPC255909
Intermediate Similarity	0.7041	NPC252572
Intermediate Similarity	0.7026	NPC32534
Intermediate Similarity	0.7021	NPC217021
Intermediate Similarity	0.7021	NPC470679
Remote Similarity	0.6991	NPC471194
Remote Similarity	0.6991	NPC471193
Remote Similarity	0.6985	NPC12649
Remote Similarity	0.6972	NPC471192
Remote Similarity	0.6968	NPC53947
Remote Similarity	0.6965	NPC470205
Remote Similarity	0.6961	NPC103119
Remote Similarity	0.6948	NPC238457
Remote Similarity	0.6947	NPC476219
Remote Similarity	0.6947	NPC476297
Remote Similarity	0.6946	NPC62749
Remote Similarity	0.6943	NPC214106
Remote Similarity	0.6943	NPC194881
Remote Similarity	0.6942	NPC272458
Remote Similarity	0.6942	NPC216550
Remote Similarity	0.6939	NPC471943
Remote Similarity	0.6938	NPC474389
Remote Similarity	0.6935	NPC64436
Remote Similarity	0.6933	NPC156003
Remote Similarity	0.6931	NPC467063
Remote Similarity	0.6931	NPC70406
Remote Similarity	0.6927	NPC80681
Remote Similarity	0.6919	NPC469308
Remote Similarity	0.6919	NPC469938
Remote Similarity	0.6916	NPC243850
Remote Similarity	0.6915	NPC470677
Remote Similarity	0.6905	NPC477004
Remote Similarity	0.6901	NPC472259
Remote Similarity	0.6901	NPC473376
Remote Similarity	0.6897	NPC295452
Remote Similarity	0.6897	NPC171393
Remote Similarity	0.6895	NPC281094
Remote Similarity	0.6895	NPC62995
Remote Similarity	0.6884	NPC280852
Remote Similarity	0.6883	NPC77101
Remote Similarity	0.6878	NPC40070
Remote Similarity	0.6878	NPC473878
Remote Similarity	0.6866	NPC24864
Remote Similarity	0.6866	NPC54981
Remote Similarity	0.6862	NPC201380
Remote Similarity	0.6862	NPC179787
Remote Similarity	0.686	NPC47190
Remote Similarity	0.6857	NPC67288
Remote Similarity	0.6857	NPC131887
Remote Similarity	0.6856	NPC225018
Remote Similarity	0.685	NPC234987
Remote Similarity	0.6847	NPC285923
Remote Similarity	0.6847	NPC228835
Remote Similarity	0.6842	NPC472260
Remote Similarity	0.6839	NPC135141
Remote Similarity	0.6839	NPC92796
Remote Similarity	0.6831	NPC251722
Remote Similarity	0.6831	NPC150259
Remote Similarity	0.6831	NPC314102
Remote Similarity	0.6829	NPC17059
Remote Similarity	0.6827	NPC267343
Remote Similarity	0.6825	NPC268744
Remote Similarity	0.6825	NPC153123
Remote Similarity	0.6825	NPC220797
Remote Similarity	0.6825	NPC474318
Remote Similarity	0.6825	NPC475914
Remote Similarity	0.6825	NPC321911
Remote Similarity	0.6825	NPC201266
Remote Similarity	0.6823	NPC51054
Remote Similarity	0.6821	NPC317105
Remote Similarity	0.6816	NPC248462
Remote Similarity	0.6816	NPC11126
Remote Similarity	0.6814	NPC282103
Remote Similarity	0.6809	NPC288838
Remote Similarity	0.6809	NPC63545
Remote Similarity	0.6809	NPC478186
Remote Similarity	0.6806	NPC251391
Remote Similarity	0.6806	NPC266249
Remote Similarity	0.6806	NPC325903
Remote Similarity	0.6804	NPC122141
Remote Similarity	0.6798	NPC117027
Remote Similarity	0.6796	NPC321708
Remote Similarity	0.6796	NPC473666
Remote Similarity	0.6794	NPC157828
Remote Similarity	0.6794	NPC195239
Remote Similarity	0.6792	NPC77241
Remote Similarity	0.6792	NPC13456
Remote Similarity	0.6792	NPC166209
Remote Similarity	0.6792	NPC269203
Remote Similarity	0.6789	NPC313889
Remote Similarity	0.6788	NPC76982
Remote Similarity	0.6787	NPC27041
Remote Similarity	0.6784	NPC161861
Remote Similarity	0.6782	NPC15840
Remote Similarity	0.6782	NPC477042
Remote Similarity	0.6777	NPC34837
Remote Similarity	0.6772	NPC469811
Remote Similarity	0.6772	NPC114209
Remote Similarity	0.6771	NPC276657
Remote Similarity	0.6765	NPC472119
Remote Similarity	0.6765	NPC258480
Remote Similarity	0.6763	NPC154339
Remote Similarity	0.6762	NPC11445
Remote Similarity	0.6761	NPC54537
Remote Similarity	0.6758	NPC110182
Remote Similarity	0.6757	NPC473310
Remote Similarity	0.6753	NPC477591
Remote Similarity	0.6751	NPC49217
Remote Similarity	0.6749	NPC113626
Remote Similarity	0.6746	NPC474180
Remote Similarity	0.6746	NPC188821
Remote Similarity	0.6743	NPC123839
Remote Similarity	0.6733	NPC213468
Remote Similarity	0.6731	NPC473763
Remote Similarity	0.6731	NPC117244
Remote Similarity	0.6728	NPC71238

Drug Structure

NPD2879 OpenBabel08211702562D 23 25 0 0 1 0 0 0 0 0999 V2000 2.9426 -3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 -4.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3760 -1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3759 -2.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5372 -3.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 -3.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -2.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -3.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -1.9840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6985 -1.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 -2.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -3.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 -3.4376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -2.2192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 1.5575 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 19 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	293.15
ALogP	0.2943
MLogP	3
XLogP	2.923
HDA	4
HBD	0
Rotatable Bonds	4
TPSA	39.82
RO5 Violation	0